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Using a hybrid density-functional scheme, we address the O impurity substitutional to N (O-N) in In0.17Al0.83N. Our modelling supports In clustering to account for the strong band-gap bowing observed in InxAl1-xN alloys. To study the ON defect in In0.17Al0.83N alloys, we therefore consider a model containing an In cluster and find that the most stable configuration shows four In nearest neighbors. We show that such a ON defect forms a DX center and gives rise to two defect levels at 0.70 and 0.41 eV below the conduction band edge, in good agreement with experiment. The calculated defect energetics entail a fast nonradiative recombination upon photoexcitation at room temperature and account for the observation of persistent photoconductivity at low temperature. Published by AIP Publishing.
Andras Kis, Oleg Yazyev, Kristians Cernevics, Fedele Tagarelli, Edoardo Lopriore, Zhe Sun, Gabriele Pasquale
Anna Fontcuberta i Morral, Elias Zsolt Stutz, Santhanu Panikar Ramanandan, Mischa Samuel Flór, Diego Armando Sandoval Salaiza, Jean-Baptiste Leran, Mahdi Zamani, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska, Maria Chiara Spadaro